2-methyl-4-(methylamino)-3-oxobutanoic acid

C6H11NO3 — CID 141180859

IUPAC2-methyl-4-(methylamino)-3-oxobutanoic acid
SMILESCNCC(=O)C(C)C(=O)O
InChIInChI=1S/C6H11NO3/c1-4(6(9)10)5(8)3-7-2/h4,7H,3H2,1-2H3,(H,9,10)
InChIKeyVQEXCZTYNUTUKK-UHFFFAOYSA-N
MW145.16 g/mol
LogP-0.50
Rot. Bonds4

About 2-methyl-4-(methylamino)-3-oxobutanoic acid

2-methyl-4-(methylamino)-3-oxobutanoic acid (PubChem CID 141180859) has the molecular formula C6H11NO3 and a molecular weight of 145.16 g/mol. Its IUPAC name is 2-methyl-4-(methylamino)-3-oxobutanoic acid.

Molecular Properties

Compound Name2-methyl-4-(methylamino)-3-oxobutanoic acid
PubChem CID141180859
Molecular FormulaC6H11NO3
Molecular Weight145.16 g/mol
Exact Mass145.07
IUPAC Name2-methyl-4-(methylamino)-3-oxobutanoic acid
SMILESCNCC(=O)C(C)C(=O)O
InChIInChI=1S/C6H11NO3/c1-4(6(9)10)5(8)3-7-2/h4,7H,3H2,1-2H3,(H,9,10)
InChIKeyVQEXCZTYNUTUKK-UHFFFAOYSA-N
XLogP-0.50
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.16
LogP ≤ 5-0.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(methylamino)-3-oxobutanoic acid?
The IUPAC name of 2-methyl-4-(methylamino)-3-oxobutanoic acid (CID 141180859) is 2-methyl-4-(methylamino)-3-oxobutanoic acid.
What is the SMILES notation for 2-methyl-4-(methylamino)-3-oxobutanoic acid?
The canonical SMILES for 2-methyl-4-(methylamino)-3-oxobutanoic acid is CNCC(=O)C(C)C(=O)O.
What is the InChIKey of 2-methyl-4-(methylamino)-3-oxobutanoic acid?
The InChIKey is VQEXCZTYNUTUKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO3/c1-4(6(9)10)5(8)3-7-2/h4,7H,3H2,1-2H3,(H,9,10).
What are the key properties of 2-methyl-4-(methylamino)-3-oxobutanoic acid?
2-methyl-4-(methylamino)-3-oxobutanoic acid has a molecular weight of 145.16 g/mol, XLogP of -0.50, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(methylamino)-3-oxobutanoic acid is sourced from PubChem (CID 141180859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).